Molecule card · MolClass #51689

14730675

14730675: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 14730675Mitochondrial Fusion · compound_name
MolClass ID: 51689
InChIKey: SKRWCLXPEBYLAL-UHFFFAOYSA-N
Canonical SMILES: N#CC(c1ccccc1)c2ccc3c(n2)nc(cc3C(F)(F)F)C(F)(F)F
Standard InChI: InChI=1S/C18H9F6N3/c19-17(20,21)13-8-15(18(22,23)24)27-16-11(13)6-7-14(26-16)12(9-25)10-4-2-1-3-5-10/h1-8,12H
Stored Murcko scaffold: n1cccc2ccc(nc12)Cc3ccccc3

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

1910301#18130
14730674#51690
14730178#51725
14730495#51731

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 49.57 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 381.275 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.317; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 14730675